ChemSpider 2D Image | Cereulide | C57H96N6O18

Cereulide

  • Molecular FormulaC57H96N6O18
  • Average mass1153.401 Da
  • Monoisotopic mass1152.678101 Da
  • ChemSpider ID8232646
  • defined stereocentres - 12 of 12 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18,30-Triisobutyl-9,12,21,24,33,36-hexaisopropyl-3,15,27-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontan-2,5,8,11,14,17,2 0,23,26,29,32,35-dodecon [German] [ACD/IUPAC Name]
(3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18,30-Triisobutyl-9,12,21,24,33,36-hexaisopropyl-3,15,27-triméthyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17, 20,23,26,29,32,35-dodécone [French] [ACD/IUPAC Name]
Cereulide [Wiki]
cyclo[-Val-D-O-Leu-D-Ala-O-Val-]3

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 1341.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 203.4±3.0 kJ/mol
Flash Point: 765.1±34.3 °C
Index of Refraction: 1.447
Molar Refractivity: 294.9±0.3 cm3
#H bond acceptors: 24
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -0.49
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 2.86
ACD/KOC (pH 5.5): 73.85
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 2.86
ACD/KOC (pH 7.4): 73.85
Polar Surface Area: 332 Å2
Polarizability: 116.9±0.5 10-24cm3
Surface Tension: 30.5±3.0 dyne/cm
Molar Volume: 1104.5±3.0 cm3

Click to predict properties on the Chemicalize site





Feedback Form